Materials Data on YTl2P2S7 by Materials Project

Abstract

YTl2P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–2.99 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.05 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, two Tl1+, and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Tl1+, and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, three Tl1+, and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Y3+, three Tl1+, and one P+4.50+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Y3+, three equivalent Tl1+, and one P+4.50+ atom.